REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hv5_1_C DATA FIRST_RESID 101 DATA SEQUENCE MFVLSGGRWE KTDLTYRILR FPWQLVREQV RQTVAEALQV WSEVTPLTFT DATA SEQUENCE EVHEGRADIM IDFARYWHGD NLPFDGPGGI LAHAFFPKTH REGDVHFDYD DATA SEQUENCE ETWTIGDNQG TDLLQVAAHE FGHVLGLQHT TAAKALMSPF YTFRYPLSLS DATA SEQUENCE PDDRRGIQHL YG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.119 176.300 -0.301 0.000 1.140 101 M CA 0.000 54.919 55.300 -0.634 0.000 0.988 101 M CB 0.000 32.141 32.600 -0.766 0.000 1.302 102 F N -2.165 117.843 119.950 0.097 0.000 2.182 102 F HA -0.193 4.334 4.527 -0.000 0.000 0.318 102 F C 0.208 176.188 175.800 0.300 0.000 0.130 102 F CA 0.595 58.689 58.000 0.157 0.000 0.911 102 F CB -1.431 37.619 39.000 0.084 0.000 4.132 102 F HN 0.657 nan 8.300 nan 0.000 0.139 103 V N 1.203 121.359 119.914 0.402 0.000 2.617 103 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 103 V C -0.311 175.781 176.094 -0.003 0.000 1.048 103 V CA -0.678 61.761 62.300 0.232 0.000 0.964 103 V CB 1.497 33.392 31.823 0.120 0.000 1.004 103 V HN 0.504 nan 8.190 nan 0.000 0.466 104 L N 3.932 124.887 121.223 -0.448 0.000 2.367 104 L HA 0.623 4.963 4.340 -0.000 0.000 0.275 104 L C 0.128 176.742 176.870 -0.427 0.000 1.129 104 L CA 0.992 55.320 54.840 -0.854 0.000 0.839 104 L CB 1.085 42.304 42.059 -1.400 0.000 1.133 104 L HN 0.806 nan 8.230 nan 0.000 0.453 105 S N 3.402 118.897 115.700 -0.341 0.000 2.605 105 S HA 0.555 5.025 4.470 -0.000 0.000 0.279 105 S C 0.140 174.609 174.600 -0.219 0.000 1.166 105 S CA -0.035 58.012 58.200 -0.254 0.000 0.975 105 S CB 0.473 63.544 63.200 -0.216 0.000 1.111 105 S HN 1.723 nan 8.310 nan 0.000 0.465 106 G N 2.667 111.345 108.800 -0.204 0.000 2.160 106 G HA2 0.089 4.049 3.960 -0.000 0.000 0.251 106 G HA3 0.089 4.049 3.960 -0.000 0.000 0.251 106 G C 1.504 176.311 174.900 -0.154 0.000 1.008 106 G CA 1.009 46.010 45.100 -0.165 0.000 0.724 106 G HN 2.402 nan 8.290 nan 0.000 0.514 107 G N -1.214 107.470 108.800 -0.193 0.000 2.205 107 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 107 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 107 G C 0.342 175.125 174.900 -0.194 0.000 0.980 107 G CA 1.306 46.297 45.100 -0.183 0.000 0.632 107 G HN 1.534 nan 8.290 nan 0.000 0.533 108 R N -0.703 119.678 120.500 -0.198 0.000 2.670 108 R HA 0.534 4.874 4.340 -0.000 0.000 0.289 108 R C -0.773 175.433 176.300 -0.157 0.000 0.965 108 R CA -1.180 54.844 56.100 -0.127 0.000 0.899 108 R CB 0.801 31.076 30.300 -0.040 0.000 1.173 108 R HN 0.117 nan 8.270 nan 0.000 0.456 109 W N 3.687 124.974 121.300 -0.021 0.000 2.529 109 W HA 0.161 4.821 4.660 -0.000 0.000 0.319 109 W C 0.194 176.716 176.519 0.005 0.000 1.362 109 W CA -0.083 57.255 57.345 -0.012 0.000 1.348 109 W CB 0.655 30.102 29.460 -0.020 0.000 1.403 109 W HN 0.256 nan 8.180 nan 0.000 0.519 110 E N 2.412 122.736 120.200 0.207 0.000 2.235 110 E HA 0.344 4.694 4.350 -0.000 0.000 0.265 110 E C -0.545 176.183 176.600 0.213 0.000 0.940 110 E CA -1.285 55.203 56.400 0.147 0.000 0.819 110 E CB 1.508 31.237 29.700 0.048 0.000 1.206 110 E HN 0.086 nan 8.360 nan 0.000 0.409 111 K N 0.378 120.875 120.400 0.162 0.000 2.218 111 K HA 0.186 4.506 4.320 -0.000 0.000 0.276 111 K C 0.907 177.522 176.600 0.026 0.000 1.022 111 K CA -0.020 56.367 56.287 0.167 0.000 0.946 111 K CB 0.598 33.155 32.500 0.095 0.000 1.000 111 K HN 0.495 nan 8.250 nan 0.000 0.468 112 T N -2.633 111.862 114.554 -0.098 0.000 3.069 112 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 112 T C -0.090 174.422 174.700 -0.314 0.000 1.053 112 T CA -0.276 61.719 62.100 -0.174 0.000 0.964 112 T CB 0.051 68.839 68.868 -0.133 0.000 1.005 112 T HN 0.304 nan 8.240 nan 0.000 0.532 113 D N 2.138 122.329 120.400 -0.348 0.000 2.280 113 D HA 0.450 5.090 4.640 -0.000 0.000 0.243 113 D C -0.270 175.907 176.300 -0.205 0.000 1.129 113 D CA -0.153 53.657 54.000 -0.316 0.000 0.848 113 D CB 1.741 42.353 40.800 -0.312 0.000 1.107 113 D HN 0.341 nan 8.370 nan 0.000 0.471 114 L N 1.149 122.241 121.223 -0.217 0.000 2.303 114 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 114 L C 0.690 177.594 176.870 0.057 0.000 1.011 114 L CA -0.866 53.930 54.840 -0.073 0.000 0.818 114 L CB 2.051 44.072 42.059 -0.062 0.000 1.326 114 L HN 0.309 nan 8.230 nan 0.000 0.435 115 T N -1.809 112.801 114.554 0.093 0.000 2.912 115 T HA 0.726 5.076 4.350 -0.000 0.000 0.288 115 T C -0.975 173.831 174.700 0.176 0.000 1.030 115 T CA -0.664 61.484 62.100 0.080 0.000 1.020 115 T CB 1.744 70.605 68.868 -0.011 0.000 1.056 115 T HN 0.536 nan 8.240 nan 0.000 0.480 116 Y N -0.838 119.461 120.300 -0.003 0.000 2.544 116 Y HA 0.822 5.372 4.550 -0.000 0.000 0.342 116 Y C -0.849 175.016 175.900 -0.057 0.000 1.062 116 Y CA -1.517 56.563 58.100 -0.034 0.000 1.023 116 Y CB 1.644 40.054 38.460 -0.084 0.000 1.308 116 Y HN 0.996 nan 8.280 nan 0.000 0.457 117 R N 3.437 123.959 120.500 0.036 0.000 2.628 117 R HA 0.713 5.053 4.340 -0.000 0.000 0.288 117 R C -1.975 174.361 176.300 0.060 0.000 0.980 117 R CA -0.740 55.331 56.100 -0.048 0.000 0.891 117 R CB 1.576 31.845 30.300 -0.053 0.000 1.188 117 R HN 0.933 nan 8.270 nan 0.000 0.450 118 I N 6.895 127.480 120.570 0.025 0.000 2.297 118 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 118 I C 1.015 177.103 176.117 -0.048 0.000 1.033 118 I CA -0.401 60.869 61.300 -0.049 0.000 1.253 118 I CB 1.434 39.287 38.000 -0.246 0.000 1.396 118 I HN 0.687 nan 8.210 nan 0.000 0.476 119 L N 5.648 126.875 121.223 0.007 0.000 2.044 119 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 119 L C 1.059 177.979 176.870 0.083 0.000 1.075 119 L CA 1.204 56.083 54.840 0.065 0.000 0.747 119 L CB -0.243 41.868 42.059 0.087 0.000 0.903 119 L HN 0.578 nan 8.230 nan 0.000 0.435 120 R N -1.782 118.741 120.500 0.038 0.000 2.836 120 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 120 R C -1.606 174.650 176.300 -0.075 0.000 1.010 120 R CA -0.739 55.435 56.100 0.123 0.000 0.930 120 R CB 1.957 32.353 30.300 0.160 0.000 1.218 120 R HN -0.240 nan 8.270 nan 0.000 0.473 121 F N 1.036 120.994 119.950 0.014 0.000 2.575 121 F HA 0.504 5.031 4.527 -0.000 0.000 0.330 121 F C -1.820 173.702 175.800 -0.463 0.000 1.056 121 F CA -2.293 55.539 58.000 -0.281 0.000 0.964 121 F CB 1.223 40.127 39.000 -0.160 0.000 1.258 121 F HN 0.253 nan 8.300 nan 0.000 0.484 122 P HA 0.009 nan 4.420 nan 0.000 0.278 122 P C 0.217 177.411 177.300 -0.178 0.000 1.238 122 P CA -0.322 62.400 63.100 -0.630 0.000 0.794 122 P CB 0.830 31.957 31.700 -0.956 0.000 0.955 123 W N 2.733 123.966 121.300 -0.112 0.000 2.937 123 W HA 0.039 4.699 4.660 -0.000 0.000 0.245 123 W C 0.192 176.677 176.519 -0.057 0.000 1.306 123 W CA 0.208 57.535 57.345 -0.030 0.000 1.470 123 W CB -1.157 28.318 29.460 0.025 0.000 1.132 123 W HN 0.261 nan 8.180 nan 0.000 0.675 124 Q N 1.256 120.507 119.800 -0.915 0.000 2.424 124 Q HA 0.238 4.578 4.340 -0.000 0.000 0.204 124 Q C 0.887 176.681 176.000 -0.344 0.000 0.933 124 Q CA 0.717 56.029 55.803 -0.820 0.000 0.929 124 Q CB 0.151 28.320 28.738 -0.948 0.000 1.037 124 Q HN 0.249 nan 8.270 nan 0.000 0.511 125 L N -0.819 120.259 121.223 -0.241 0.000 2.298 125 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 125 L C -0.433 176.383 176.870 -0.091 0.000 1.010 125 L CA -1.421 53.337 54.840 -0.136 0.000 0.812 125 L CB 1.449 43.437 42.059 -0.118 0.000 1.331 125 L HN -0.231 nan 8.230 nan 0.000 0.450 126 V N 1.174 121.048 119.914 -0.068 0.000 2.432 126 V HA 0.200 4.320 4.120 -0.000 0.000 0.275 126 V C 1.165 177.207 176.094 -0.086 0.000 1.043 126 V CA -0.219 62.038 62.300 -0.072 0.000 0.925 126 V CB 1.084 32.876 31.823 -0.050 0.000 0.985 126 V HN 0.661 nan 8.190 nan 0.000 0.466 127 R N 2.406 122.788 120.500 -0.197 0.000 2.134 127 R HA -0.254 4.086 4.340 -0.000 0.000 0.248 127 R C 2.049 178.283 176.300 -0.110 0.000 1.143 127 R CA 2.056 57.929 56.100 -0.377 0.000 0.957 127 R CB -0.141 29.695 30.300 -0.773 0.000 0.867 127 R HN 0.768 nan 8.270 nan 0.000 0.441 128 E N 1.088 121.237 120.200 -0.085 0.000 2.160 128 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 128 E C 1.720 178.341 176.600 0.037 0.000 0.991 128 E CA 1.643 58.039 56.400 -0.006 0.000 0.810 128 E CB 0.014 29.703 29.700 -0.017 0.000 0.742 128 E HN 0.412 nan 8.360 nan 0.000 0.466 129 Q N -0.925 118.888 119.800 0.021 0.000 2.269 129 Q HA 0.035 4.375 4.340 -0.000 0.000 0.201 129 Q C 2.164 178.198 176.000 0.056 0.000 0.946 129 Q CA 0.842 56.664 55.803 0.033 0.000 0.877 129 Q CB 0.332 29.077 28.738 0.010 0.000 0.963 129 Q HN 0.155 nan 8.270 nan 0.000 0.472 130 V N 0.945 120.910 119.914 0.085 0.000 2.358 130 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 130 V C 2.151 178.340 176.094 0.159 0.000 1.047 130 V CA 1.659 64.025 62.300 0.111 0.000 1.035 130 V CB -0.373 31.590 31.823 0.233 0.000 0.658 130 V HN 0.291 nan 8.190 nan 0.000 0.452 131 R N -0.340 120.301 120.500 0.235 0.000 2.073 131 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 131 R C 2.406 178.804 176.300 0.163 0.000 1.134 131 R CA 1.780 58.023 56.100 0.237 0.000 0.952 131 R CB -0.380 30.069 30.300 0.247 0.000 0.850 131 R HN 0.587 nan 8.270 nan 0.000 0.433 132 Q N -0.438 119.433 119.800 0.119 0.000 2.124 132 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 132 Q C 2.020 178.064 176.000 0.073 0.000 0.977 132 Q CA 1.920 57.776 55.803 0.089 0.000 0.850 132 Q CB -0.041 28.738 28.738 0.068 0.000 0.901 132 Q HN 0.336 nan 8.270 nan 0.000 0.429 133 T N 0.257 114.850 114.554 0.064 0.000 2.777 133 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 133 T C 1.979 176.710 174.700 0.052 0.000 1.040 133 T CA 1.110 63.238 62.100 0.046 0.000 1.141 133 T CB -0.164 68.717 68.868 0.022 0.000 0.868 133 T HN 0.044 nan 8.240 nan 0.000 0.444 134 V N 1.588 121.542 119.914 0.066 0.000 2.358 134 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 134 V C 2.845 178.949 176.094 0.018 0.000 1.047 134 V CA 1.659 64.022 62.300 0.105 0.000 1.035 134 V CB -1.097 30.797 31.823 0.118 0.000 0.658 134 V HN 0.520 nan 8.190 nan 0.000 0.452 135 A N -0.424 122.408 122.820 0.019 0.000 1.902 135 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 135 A C 2.273 179.846 177.584 -0.017 0.000 1.181 135 A CA 1.996 54.024 52.037 -0.015 0.000 0.623 135 A CB -0.524 18.535 19.000 0.098 0.000 0.818 135 A HN 0.628 nan 8.150 nan 0.000 0.443 136 E N -0.173 120.038 120.200 0.020 0.000 2.110 136 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 136 E C 2.063 178.662 176.600 -0.001 0.000 0.988 136 E CA 1.009 57.413 56.400 0.008 0.000 0.804 136 E CB -0.236 29.474 29.700 0.017 0.000 0.745 136 E HN 0.551 nan 8.360 nan 0.000 0.458 137 A N 0.918 123.771 122.820 0.055 0.000 1.873 137 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 137 A C 2.077 179.759 177.584 0.163 0.000 1.186 137 A CA 0.852 52.971 52.037 0.137 0.000 0.616 137 A CB -0.488 18.674 19.000 0.271 0.000 0.823 137 A HN 0.288 nan 8.150 nan 0.000 0.442 138 L N 0.071 121.279 121.223 -0.026 0.000 2.042 138 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 138 L C 2.605 179.425 176.870 -0.084 0.000 1.076 138 L CA 2.259 56.865 54.840 -0.390 0.000 0.749 138 L CB -1.474 40.019 42.059 -0.945 0.000 0.893 138 L HN 0.647 nan 8.230 nan 0.000 0.432 139 Q N -0.932 118.851 119.800 -0.029 0.000 2.226 139 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 139 Q C 2.301 178.283 176.000 -0.030 0.000 0.975 139 Q CA 1.219 57.036 55.803 0.023 0.000 0.866 139 Q CB 0.074 28.816 28.738 0.007 0.000 0.915 139 Q HN 0.322 nan 8.270 nan 0.000 0.440 140 V N -0.437 119.395 119.914 -0.138 0.000 2.626 140 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 140 V C 0.914 176.786 176.094 -0.370 0.000 1.067 140 V CA 1.641 63.745 62.300 -0.325 0.000 1.081 140 V CB -0.295 31.212 31.823 -0.526 0.000 0.686 140 V HN 0.529 nan 8.190 nan 0.000 0.468 141 W N -0.295 121.002 121.300 -0.005 0.000 2.704 141 W HA 0.048 4.708 4.660 0.000 0.000 0.266 141 W C 2.602 179.133 176.519 0.019 0.000 1.266 141 W CA 0.719 58.059 57.345 -0.007 0.000 1.377 141 W CB -0.276 29.186 29.460 0.003 0.000 1.082 141 W HN 0.318 nan 8.180 nan 0.000 0.608 142 S N -0.089 115.794 115.700 0.304 0.000 2.561 142 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 142 S C 1.179 175.827 174.600 0.080 0.000 0.977 142 S CA 0.703 59.024 58.200 0.201 0.000 0.926 142 S CB -0.300 63.050 63.200 0.249 0.000 0.769 142 S HN 0.339 nan 8.310 nan 0.000 0.533 143 E N 0.910 121.140 120.200 0.050 0.000 2.371 143 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 143 E C 1.277 177.879 176.600 0.003 0.000 1.012 143 E CA 0.823 57.227 56.400 0.007 0.000 0.860 143 E CB 0.331 30.013 29.700 -0.030 0.000 0.811 143 E HN 0.650 nan 8.360 nan 0.000 0.502 144 V N -2.102 117.822 119.914 0.016 0.000 3.253 144 V HA 0.258 4.378 4.120 -0.000 0.000 0.320 144 V C 0.228 176.315 176.094 -0.011 0.000 1.442 144 V CA 0.037 62.344 62.300 0.012 0.000 1.097 144 V CB 0.088 31.924 31.823 0.022 0.000 1.008 144 V HN 0.093 nan 8.190 nan 0.000 0.463 145 T N -3.189 111.348 114.554 -0.029 0.000 2.812 145 T HA 0.605 4.955 4.350 -0.000 0.000 0.294 145 T C -2.607 172.082 174.700 -0.018 0.000 1.159 145 T CA -0.817 61.228 62.100 -0.092 0.000 1.008 145 T CB 1.778 70.443 68.868 -0.339 0.000 1.289 145 T HN 0.012 nan 8.240 nan 0.000 0.514 146 P HA 0.290 nan 4.420 nan 0.000 0.257 146 P C 0.045 177.305 177.300 -0.066 0.000 1.281 146 P CA -0.204 62.907 63.100 0.018 0.000 0.826 146 P CB 0.031 31.781 31.700 0.083 0.000 1.237 147 L N -0.405 120.745 121.223 -0.121 0.000 2.417 147 L HA 0.359 4.699 4.340 -0.000 0.000 0.268 147 L C 0.859 177.443 176.870 -0.477 0.000 1.158 147 L CA 0.139 54.784 54.840 -0.325 0.000 0.819 147 L CB 0.749 42.571 42.059 -0.394 0.000 1.112 147 L HN -0.117 nan 8.230 nan 0.000 0.458 148 T N 1.710 115.884 114.554 -0.634 0.000 2.907 148 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 148 T C -1.141 173.123 174.700 -0.726 0.000 1.043 148 T CA -0.359 61.440 62.100 -0.502 0.000 1.003 148 T CB 0.774 69.480 68.868 -0.271 0.000 1.084 148 T HN 0.227 nan 8.240 nan 0.000 0.483 149 F N 1.607 121.561 119.950 0.006 0.000 2.529 149 F HA 0.562 5.089 4.527 -0.000 0.000 0.320 149 F C 0.403 176.314 175.800 0.185 0.000 1.118 149 F CA -0.688 57.364 58.000 0.088 0.000 0.915 149 F CB 2.592 41.598 39.000 0.009 0.000 1.161 149 F HN 0.362 nan 8.300 nan 0.000 0.445 150 T N 1.380 116.122 114.554 0.314 0.000 2.861 150 T HA 0.302 4.652 4.350 -0.000 0.000 0.287 150 T C -0.886 173.633 174.700 -0.302 0.000 1.003 150 T CA -0.866 61.282 62.100 0.079 0.000 0.977 150 T CB 1.929 70.794 68.868 -0.005 0.000 0.996 150 T HN 0.629 nan 8.240 nan 0.000 0.448 151 E N 2.369 122.223 120.200 -0.576 0.000 2.283 151 E HA 0.521 4.871 4.350 -0.000 0.000 0.278 151 E C -0.377 175.868 176.600 -0.593 0.000 1.027 151 E CA -0.764 55.009 56.400 -1.045 0.000 0.843 151 E CB 0.730 29.902 29.700 -0.880 0.000 1.062 151 E HN 0.504 nan 8.360 nan 0.000 0.401 152 V N 1.901 121.458 119.914 -0.595 0.000 3.046 152 V HA 0.458 4.578 4.120 -0.000 0.000 0.316 152 V C -0.527 175.244 176.094 -0.538 0.000 1.104 152 V CA -0.647 61.419 62.300 -0.390 0.000 1.006 152 V CB 1.692 33.409 31.823 -0.176 0.000 1.058 152 V HN 0.866 nan 8.190 nan 0.000 0.440 153 H N 0.302 119.353 119.070 -0.032 0.000 2.785 153 H HA 0.489 5.045 4.556 -0.000 0.000 0.268 153 H C -0.028 175.311 175.328 0.019 0.000 1.153 153 H CA 0.199 56.252 56.048 0.007 0.000 1.111 153 H CB 0.410 30.183 29.762 0.020 0.000 1.633 153 H HN 0.903 nan 8.280 nan 0.000 0.576 154 E N -1.080 119.167 120.200 0.078 0.000 2.437 154 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 154 E C -0.050 176.568 176.600 0.030 0.000 1.044 154 E CA -1.128 55.309 56.400 0.061 0.000 0.826 154 E CB 1.381 31.121 29.700 0.066 0.000 1.358 154 E HN 0.143 nan 8.360 nan 0.000 0.459 155 G N 0.789 109.606 108.800 0.028 0.000 2.749 155 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 155 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 155 G C -0.760 174.142 174.900 0.004 0.000 1.364 155 G CA -0.083 45.027 45.100 0.017 0.000 0.888 155 G HN 0.573 nan 8.290 nan 0.000 0.566 156 R N 0.061 120.560 120.500 -0.002 0.000 2.312 156 R HA 0.643 4.983 4.340 -0.000 0.000 0.311 156 R C 0.645 176.942 176.300 -0.004 0.000 1.004 156 R CA 0.097 56.188 56.100 -0.014 0.000 0.902 156 R CB 1.441 31.724 30.300 -0.030 0.000 1.073 156 R HN 0.991 nan 8.270 nan 0.000 0.457 157 A N 1.447 124.265 122.820 -0.002 0.000 2.284 157 A HA 0.258 4.578 4.320 -0.000 0.000 0.317 157 A C 0.242 177.844 177.584 0.029 0.000 1.120 157 A CA -0.701 51.341 52.037 0.009 0.000 0.900 157 A CB 0.681 19.683 19.000 0.003 0.000 1.319 157 A HN 0.727 nan 8.150 nan 0.000 0.494 158 D N -0.493 119.936 120.400 0.049 0.000 2.178 158 D HA 0.008 4.648 4.640 -0.000 0.000 0.202 158 D C 0.096 176.436 176.300 0.067 0.000 0.974 158 D CA 1.624 55.659 54.000 0.057 0.000 0.841 158 D CB 0.057 40.897 40.800 0.066 0.000 0.953 158 D HN 0.424 nan 8.370 nan 0.000 0.478 159 I N 1.244 121.866 120.570 0.087 0.000 2.436 159 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 159 I C -0.409 175.752 176.117 0.073 0.000 1.010 159 I CA -0.428 60.912 61.300 0.066 0.000 1.098 159 I CB 2.012 40.032 38.000 0.033 0.000 1.266 159 I HN -0.321 nan 8.210 nan 0.000 0.434 160 M N 7.345 126.963 119.600 0.029 0.000 2.114 160 M HA 0.509 4.989 4.480 -0.000 0.000 0.332 160 M C -0.621 175.723 176.300 0.072 0.000 1.014 160 M CA -0.386 54.941 55.300 0.046 0.000 0.956 160 M CB 1.476 34.084 32.600 0.015 0.000 1.551 160 M HN 0.385 nan 8.290 nan 0.000 0.427 161 I N 2.357 123.006 120.570 0.132 0.000 2.392 161 I HA 0.395 4.565 4.170 -0.000 0.000 0.295 161 I C -0.286 175.944 176.117 0.189 0.000 0.985 161 I CA -0.210 61.198 61.300 0.179 0.000 1.221 161 I CB 1.632 39.776 38.000 0.240 0.000 1.366 161 I HN 0.523 nan 8.210 nan 0.000 0.467 162 D N 4.346 124.896 120.400 0.251 0.000 2.661 162 D HA 0.468 5.108 4.640 -0.000 0.000 0.228 162 D C -1.600 174.766 176.300 0.110 0.000 1.210 162 D CA -0.386 53.736 54.000 0.203 0.000 0.826 162 D CB 1.714 42.600 40.800 0.144 0.000 1.542 162 D HN 0.146 nan 8.370 nan 0.000 0.447 163 F N 1.391 121.394 119.950 0.088 0.000 2.375 163 F HA 0.720 5.247 4.527 -0.000 0.000 0.361 163 F C 0.384 176.216 175.800 0.053 0.000 1.117 163 F CA -0.291 57.785 58.000 0.128 0.000 1.037 163 F CB 1.702 40.803 39.000 0.169 0.000 1.192 163 F HN 0.364 nan 8.300 nan 0.000 0.452 164 A N 4.249 127.140 122.820 0.118 0.000 2.527 164 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 164 A C 0.349 177.979 177.584 0.076 0.000 1.117 164 A CA -0.892 51.135 52.037 -0.017 0.000 0.723 164 A CB 1.627 20.439 19.000 -0.313 0.000 1.313 164 A HN 0.838 nan 8.150 nan 0.000 0.411 165 R N -0.735 119.822 120.500 0.095 0.000 2.121 165 R HA 0.339 4.679 4.340 -0.000 0.000 0.206 165 R C 0.536 176.899 176.300 0.104 0.000 1.094 165 R CA 0.660 56.822 56.100 0.103 0.000 1.055 165 R CB -0.049 30.301 30.300 0.084 0.000 0.964 165 R HN 0.681 nan 8.270 nan 0.000 0.473 166 Y N -0.904 119.598 120.300 0.336 0.000 2.888 166 Y HA 0.295 4.845 4.550 -0.000 0.000 0.125 166 Y C 0.082 176.114 175.900 0.221 0.000 0.880 166 Y CA -1.035 57.214 58.100 0.249 0.000 1.860 166 Y CB 0.705 39.349 38.460 0.305 0.000 1.224 166 Y HN -0.120 nan 8.280 nan 0.000 0.288 167 W N 3.599 125.176 121.300 0.462 0.000 2.335 167 W HA 0.184 4.844 4.660 0.000 0.000 0.306 167 W C -0.380 176.290 176.519 0.250 0.000 1.216 167 W CA 0.289 57.770 57.345 0.227 0.000 1.237 167 W CB 0.442 29.969 29.460 0.111 0.000 1.243 167 W HN 0.446 nan 8.180 nan 0.000 0.493 168 H N 1.410 120.598 119.070 0.196 0.000 2.767 168 H HA 0.259 4.815 4.556 0.000 0.000 0.235 168 H C 1.080 176.468 175.328 0.100 0.000 1.256 168 H CA -0.306 55.820 56.048 0.129 0.000 0.957 168 H CB -0.015 29.785 29.762 0.064 0.000 2.117 168 H HN 0.672 nan 8.280 nan 0.000 0.602 169 G N 2.584 111.390 108.800 0.011 0.000 2.137 169 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.237 169 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.237 169 G C 0.037 174.914 174.900 -0.038 0.000 1.002 169 G CA 0.567 45.679 45.100 0.021 0.000 0.702 169 G HN 0.663 nan 8.290 nan 0.000 0.515 170 D N -1.502 118.783 120.400 -0.191 0.000 2.567 170 D HA 0.141 4.781 4.640 -0.000 0.000 0.268 170 D C 0.961 177.034 176.300 -0.378 0.000 1.448 170 D CA 0.297 54.140 54.000 -0.262 0.000 0.811 170 D CB -0.685 39.959 40.800 -0.259 0.000 1.192 170 D HN 0.193 nan 8.370 nan 0.000 0.488 171 N N 0.003 118.549 118.700 -0.257 0.000 2.965 171 N HA -0.161 4.579 4.740 -0.000 0.000 0.232 171 N C -0.481 174.854 175.510 -0.292 0.000 0.913 171 N CA 0.940 53.865 53.050 -0.209 0.000 0.981 171 N CB -1.212 37.149 38.487 -0.211 0.000 1.077 171 N HN 0.432 nan 8.380 nan 0.000 0.589 172 L N 1.633 122.588 121.223 -0.445 0.000 2.581 172 L HA 0.335 4.675 4.340 -0.000 0.000 0.241 172 L C -2.149 174.458 176.870 -0.439 0.000 1.265 172 L CA -1.275 53.288 54.840 -0.461 0.000 0.954 172 L CB 1.176 42.786 42.059 -0.749 0.000 1.269 172 L HN -0.196 nan 8.230 nan 0.000 0.475 173 P HA 0.020 nan 4.420 nan 0.000 0.268 173 P C -0.394 176.727 177.300 -0.299 0.000 1.204 173 P CA 0.043 62.760 63.100 -0.637 0.000 0.768 173 P CB 0.774 31.582 31.700 -1.487 0.000 0.842 174 F N 2.193 122.159 119.950 0.027 0.000 2.399 174 F HA 0.110 4.637 4.527 0.000 0.000 0.313 174 F C 1.640 177.414 175.800 -0.044 0.000 1.202 174 F CA 0.170 58.163 58.000 -0.011 0.000 1.192 174 F CB 0.185 39.137 39.000 -0.081 0.000 1.256 174 F HN 0.333 nan 8.300 nan 0.000 0.558 175 D N -1.157 119.367 120.400 0.208 0.000 2.501 175 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 175 D C 0.676 177.048 176.300 0.121 0.000 1.202 175 D CA 0.310 54.421 54.000 0.186 0.000 0.829 175 D CB 0.009 40.893 40.800 0.140 0.000 1.023 175 D HN 0.763 nan 8.370 nan 0.000 0.499 176 G N 0.799 109.506 108.800 -0.154 0.000 2.725 176 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 176 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 176 G C -2.659 172.175 174.900 -0.110 0.000 1.357 176 G CA -0.861 44.139 45.100 -0.167 0.000 0.866 176 G HN 0.191 nan 8.290 nan 0.000 0.548 177 P HA 0.384 nan 4.420 nan 0.000 0.263 177 P C 0.984 178.220 177.300 -0.106 0.000 1.175 177 P CA 2.288 65.314 63.100 -0.123 0.000 0.761 177 P CB 0.369 32.021 31.700 -0.080 0.000 0.794 178 G N 1.879 110.582 108.800 -0.161 0.000 2.741 178 G HA2 0.235 4.195 3.960 -0.000 0.000 0.222 178 G HA3 0.235 4.195 3.960 -0.000 0.000 0.222 178 G C 0.375 175.232 174.900 -0.072 0.000 1.364 178 G CA 0.016 45.044 45.100 -0.121 0.000 0.866 178 G HN 0.993 nan 8.290 nan 0.000 0.555 179 G N -0.939 107.846 108.800 -0.024 0.000 2.556 179 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.283 179 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.283 179 G C 0.433 175.350 174.900 0.028 0.000 1.177 179 G CA 0.583 45.697 45.100 0.025 0.000 0.978 179 G HN 1.816 nan 8.290 nan 0.000 0.554 180 I N 2.471 123.084 120.570 0.072 0.000 2.496 180 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 180 I C 1.762 177.894 176.117 0.024 0.000 1.080 180 I CA 0.208 61.577 61.300 0.115 0.000 1.404 180 I CB 0.737 38.891 38.000 0.257 0.000 1.403 180 I HN 0.479 nan 8.210 nan 0.000 0.539 181 L N 5.029 126.259 121.223 0.011 0.000 2.463 181 L HA 0.359 4.699 4.340 -0.000 0.000 0.219 181 L C 0.817 177.705 176.870 0.031 0.000 1.088 181 L CA 0.283 55.104 54.840 -0.032 0.000 0.849 181 L CB -0.082 41.978 42.059 0.002 0.000 1.012 181 L HN 0.793 nan 8.230 nan 0.000 0.468 182 A N -0.805 122.048 122.820 0.054 0.000 2.410 182 A HA 0.620 4.940 4.320 -0.000 0.000 0.300 182 A C -1.532 176.109 177.584 0.095 0.000 1.077 182 A CA -0.501 51.498 52.037 -0.062 0.000 0.610 182 A CB 0.967 19.797 19.000 -0.284 0.000 1.371 182 A HN 0.344 nan 8.150 nan 0.000 0.510 183 H N -2.042 117.068 119.070 0.066 0.000 2.969 183 H HA 0.738 5.294 4.556 0.000 0.000 0.304 183 H C -0.952 174.289 175.328 -0.146 0.000 1.400 183 H CA -0.527 55.521 56.048 -0.000 0.000 1.182 183 H CB 0.977 30.762 29.762 0.038 0.000 1.865 183 H HN 1.956 nan 8.280 nan 0.000 0.512 184 A N 1.624 124.443 122.820 -0.002 0.000 2.449 184 A HA 0.722 5.042 4.320 -0.000 0.000 0.302 184 A C -1.473 175.910 177.584 -0.336 0.000 1.048 184 A CA -0.515 51.385 52.037 -0.228 0.000 0.708 184 A CB 1.645 20.490 19.000 -0.259 0.000 1.274 184 A HN 0.699 nan 8.150 nan 0.000 0.410 185 F N -1.118 118.497 119.950 -0.559 0.000 2.711 185 F HA 0.839 5.366 4.527 -0.000 0.000 0.313 185 F C -1.798 173.628 175.800 -0.624 0.000 1.141 185 F CA -1.829 55.767 58.000 -0.673 0.000 0.941 185 F CB 1.144 39.888 39.000 -0.428 0.000 1.349 185 F HN 0.328 nan 8.300 nan 0.000 0.464 186 F N 2.863 122.855 119.950 0.071 0.000 2.325 186 F HA 0.479 5.006 4.527 -0.000 0.000 0.369 186 F C -2.163 173.750 175.800 0.187 0.000 1.095 186 F CA -2.071 55.922 58.000 -0.013 0.000 1.082 186 F CB 0.795 39.791 39.000 -0.006 0.000 1.289 186 F HN 0.210 nan 8.300 nan 0.000 0.462 187 P HA 0.029 nan 4.420 nan 0.000 0.269 187 P C -0.067 177.378 177.300 0.241 0.000 1.217 187 P CA -0.162 63.190 63.100 0.420 0.000 0.783 187 P CB 1.478 33.426 31.700 0.413 0.000 0.898 188 K N -0.039 120.456 120.400 0.158 0.000 2.242 188 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 188 K C 1.598 178.204 176.600 0.010 0.000 1.050 188 K CA 1.387 57.719 56.287 0.076 0.000 0.981 188 K CB -0.207 32.320 32.500 0.044 0.000 0.795 188 K HN 0.603 nan 8.250 nan 0.000 0.477 189 T N -0.948 113.575 114.554 -0.052 0.000 3.188 189 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 189 T C 0.065 174.490 174.700 -0.459 0.000 1.077 189 T CA -0.144 61.814 62.100 -0.237 0.000 0.967 189 T CB -0.075 68.603 68.868 -0.317 0.000 1.006 189 T HN -0.012 nan 8.240 nan 0.000 0.552 190 H N 1.723 120.832 119.070 0.066 0.000 2.966 190 H HA 0.306 4.862 4.556 0.000 0.000 0.347 190 H C -0.470 174.885 175.328 0.045 0.000 1.048 190 H CA -0.861 55.220 56.048 0.054 0.000 1.295 190 H CB 1.419 31.219 29.762 0.063 0.000 1.744 190 H HN 0.357 nan 8.280 nan 0.000 0.513 191 R N 2.287 122.877 120.500 0.150 0.000 2.893 191 R HA 0.232 4.572 4.340 -0.000 0.000 0.243 191 R C -0.476 175.867 176.300 0.072 0.000 1.481 191 R CA -0.201 55.947 56.100 0.079 0.000 1.250 191 R CB -0.182 30.144 30.300 0.042 0.000 1.213 191 R HN 0.738 nan 8.270 nan 0.000 0.609 192 E N 0.450 120.699 120.200 0.082 0.000 2.416 192 E HA 0.442 4.792 4.350 -0.000 0.000 0.280 192 E C -1.271 175.383 176.600 0.090 0.000 1.055 192 E CA -1.342 55.095 56.400 0.061 0.000 0.825 192 E CB 1.092 30.811 29.700 0.031 0.000 1.312 192 E HN 0.320 nan 8.360 nan 0.000 0.452 193 G N 0.856 109.706 108.800 0.082 0.000 2.368 193 G HA2 0.455 4.415 3.960 -0.000 0.000 0.320 193 G HA3 0.455 4.415 3.960 -0.000 0.000 0.320 193 G C -1.114 173.683 174.900 -0.173 0.000 1.158 193 G CA -0.450 44.709 45.100 0.099 0.000 0.912 193 G HN 0.356 nan 8.290 nan 0.000 0.456 194 D N 0.915 121.003 120.400 -0.521 0.000 2.193 194 D HA 0.447 5.087 4.640 -0.000 0.000 0.244 194 D C -0.341 175.560 176.300 -0.664 0.000 1.064 194 D CA -0.090 53.503 54.000 -0.679 0.000 0.845 194 D CB 2.302 42.400 40.800 -1.170 0.000 1.148 194 D HN 0.096 nan 8.370 nan 0.000 0.464 195 V N 3.180 122.834 119.914 -0.433 0.000 2.444 195 V HA 0.323 4.443 4.120 -0.000 0.000 0.294 195 V C -0.559 175.341 176.094 -0.323 0.000 1.022 195 V CA -0.670 61.406 62.300 -0.373 0.000 0.850 195 V CB 1.333 33.047 31.823 -0.182 0.000 0.992 195 V HN 0.516 nan 8.190 nan 0.000 0.426 196 H N 4.186 123.096 119.070 -0.267 0.000 2.529 196 H HA 0.593 5.149 4.556 -0.000 0.000 0.348 196 H C -1.216 173.802 175.328 -0.517 0.000 1.079 196 H CA -0.579 55.337 56.048 -0.220 0.000 1.198 196 H CB 1.849 31.688 29.762 0.128 0.000 1.521 196 H HN 0.510 nan 8.280 nan 0.000 0.514 197 F N 0.861 120.572 119.950 -0.398 0.000 2.425 197 F HA 0.105 4.632 4.527 0.000 0.000 0.331 197 F C 0.643 176.027 175.800 -0.693 0.000 1.085 197 F CA -0.787 56.814 58.000 -0.665 0.000 1.028 197 F CB 1.025 39.111 39.000 -1.522 0.000 1.177 197 F HN 0.511 nan 8.300 nan 0.000 0.487 198 D N 1.528 121.533 120.400 -0.658 0.000 2.325 198 D HA -0.048 4.592 4.640 -0.000 0.000 0.251 198 D C 0.587 176.949 176.300 0.104 0.000 1.196 198 D CA 0.120 53.544 54.000 -0.961 0.000 0.866 198 D CB 0.323 40.504 40.800 -1.032 0.000 1.101 198 D HN 0.572 nan 8.370 nan 0.000 0.476 199 Y N 3.318 123.666 120.300 0.079 0.000 2.483 199 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 199 Y C 1.135 177.183 175.900 0.246 0.000 1.143 199 Y CA 1.202 59.523 58.100 0.368 0.000 1.289 199 Y CB 0.424 39.046 38.460 0.270 0.000 0.983 199 Y HN 0.360 nan 8.280 nan 0.000 0.556 200 D N 0.185 120.621 120.400 0.060 0.000 2.355 200 D HA -0.048 4.591 4.640 -0.000 0.000 0.218 200 D C 0.380 176.564 176.300 -0.194 0.000 1.004 200 D CA 0.508 54.473 54.000 -0.058 0.000 0.880 200 D CB -0.014 40.711 40.800 -0.125 0.000 0.911 200 D HN 0.372 nan 8.370 nan 0.000 0.528 201 E N 0.189 120.177 120.200 -0.353 0.000 2.374 201 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 201 E C 0.083 176.208 176.600 -0.792 0.000 1.101 201 E CA 0.104 56.079 56.400 -0.708 0.000 0.907 201 E CB 0.498 29.416 29.700 -1.303 0.000 1.014 201 E HN -0.166 nan 8.360 nan 0.000 0.427 202 T N 2.172 116.312 114.554 -0.689 0.000 3.162 202 T HA 0.162 4.512 4.350 -0.000 0.000 0.316 202 T C -0.333 174.032 174.700 -0.558 0.000 1.182 202 T CA -0.404 61.381 62.100 -0.525 0.000 1.015 202 T CB -0.537 68.131 68.868 -0.334 0.000 1.089 202 T HN 0.196 nan 8.240 nan 0.000 0.646 203 W N 3.286 124.417 121.300 -0.282 0.000 2.308 203 W HA 0.340 5.000 4.660 0.000 0.000 0.324 203 W C 1.217 177.612 176.519 -0.206 0.000 1.387 203 W CA -0.591 56.623 57.345 -0.217 0.000 1.250 203 W CB 0.241 29.570 29.460 -0.217 0.000 1.257 203 W HN 0.497 nan 8.180 nan 0.000 0.554 204 T N 0.445 115.063 114.554 0.106 0.000 2.858 204 T HA 0.823 5.173 4.350 -0.000 0.000 0.285 204 T C -0.855 173.919 174.700 0.124 0.000 1.052 204 T CA -1.135 60.993 62.100 0.048 0.000 1.009 204 T CB 1.676 70.538 68.868 -0.009 0.000 1.241 204 T HN 0.358 nan 8.240 nan 0.000 0.542 205 I N -2.500 118.128 120.570 0.097 0.000 2.531 205 I HA 0.755 4.925 4.170 -0.000 0.000 0.283 205 I C 0.613 176.812 176.117 0.136 0.000 1.083 205 I CA -0.314 61.062 61.300 0.128 0.000 1.071 205 I CB 1.211 39.258 38.000 0.078 0.000 1.210 205 I HN 1.163 nan 8.210 nan 0.000 0.450 206 G N 2.597 111.544 108.800 0.245 0.000 2.147 206 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 206 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 206 G C -0.424 174.605 174.900 0.216 0.000 1.005 206 G CA 0.352 45.594 45.100 0.237 0.000 0.713 206 G HN 0.907 nan 8.290 nan 0.000 0.515 207 D N -0.173 120.323 120.400 0.160 0.000 2.757 207 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 207 D C 1.252 177.328 176.300 -0.373 0.000 1.168 207 D CA -0.230 53.694 54.000 -0.126 0.000 0.870 207 D CB 0.435 41.186 40.800 -0.082 0.000 1.411 207 D HN 0.318 nan 8.370 nan 0.000 0.525 208 N N 2.009 120.251 118.700 -0.764 0.000 2.398 208 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 208 N C 0.461 175.779 175.510 -0.320 0.000 1.122 208 N CA -0.199 52.398 53.050 -0.755 0.000 0.866 208 N CB 0.374 38.283 38.487 -0.963 0.000 0.970 208 N HN 0.167 nan 8.380 nan 0.000 0.462 209 Q N 0.743 120.395 119.800 -0.247 0.000 2.373 209 Q HA 0.213 4.553 4.340 -0.000 0.000 0.206 209 Q C 0.438 176.342 176.000 -0.160 0.000 0.942 209 Q CA 0.161 55.863 55.803 -0.169 0.000 0.953 209 Q CB 0.798 29.453 28.738 -0.139 0.000 1.022 209 Q HN 0.593 nan 8.270 nan 0.000 0.502 210 G N -1.223 107.475 108.800 -0.169 0.000 2.664 210 G HA2 0.299 4.259 3.960 -0.000 0.000 0.303 210 G HA3 0.299 4.259 3.960 -0.000 0.000 0.303 210 G C -1.254 173.521 174.900 -0.209 0.000 1.243 210 G CA -0.429 44.550 45.100 -0.202 0.000 0.826 210 G HN -0.060 nan 8.290 nan 0.000 0.498 211 T N 1.268 115.636 114.554 -0.310 0.000 2.770 211 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 211 T C -0.804 173.919 174.700 0.038 0.000 0.997 211 T CA -0.073 61.797 62.100 -0.382 0.000 0.949 211 T CB 1.174 69.547 68.868 -0.824 0.000 0.941 211 T HN 0.449 nan 8.240 nan 0.000 0.457 212 D N 2.418 123.033 120.400 0.358 0.000 2.434 212 D HA 0.032 4.672 4.640 -0.000 0.000 0.252 212 D C 1.065 177.654 176.300 0.482 0.000 1.185 212 D CA -0.252 54.034 54.000 0.477 0.000 0.886 212 D CB 0.702 41.876 40.800 0.624 0.000 1.148 212 D HN 0.302 nan 8.370 nan 0.000 0.483 213 L N 5.333 126.791 121.223 0.392 0.000 2.156 213 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 213 L C 1.741 178.669 176.870 0.095 0.000 1.095 213 L CA 1.155 56.130 54.840 0.224 0.000 0.770 213 L CB -0.308 41.734 42.059 -0.028 0.000 0.914 213 L HN 0.629 nan 8.230 nan 0.000 0.439 214 L N -0.678 120.619 121.223 0.123 0.000 2.012 214 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 214 L C 2.449 179.366 176.870 0.078 0.000 1.073 214 L CA 2.041 56.925 54.840 0.073 0.000 0.748 214 L CB -0.310 41.798 42.059 0.080 0.000 0.891 214 L HN 0.501 nan 8.230 nan 0.000 0.431 215 Q N -1.263 118.618 119.800 0.135 0.000 2.083 215 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 215 Q C 2.142 178.271 176.000 0.214 0.000 0.969 215 Q CA 1.409 57.284 55.803 0.120 0.000 0.838 215 Q CB -0.017 28.757 28.738 0.060 0.000 0.900 215 Q HN 0.410 nan 8.270 nan 0.000 0.436 216 V N 1.079 121.193 119.914 0.334 0.000 2.358 216 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 216 V C 2.290 178.542 176.094 0.264 0.000 1.047 216 V CA 1.784 64.308 62.300 0.372 0.000 1.035 216 V CB -1.031 31.119 31.823 0.545 0.000 0.658 216 V HN 0.374 nan 8.190 nan 0.000 0.452 217 A N 0.304 123.218 122.820 0.157 0.000 1.877 217 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 217 A C 2.461 179.800 177.584 -0.409 0.000 1.186 217 A CA 2.208 54.145 52.037 -0.166 0.000 0.620 217 A CB -0.929 17.923 19.000 -0.247 0.000 0.822 217 A HN 0.581 nan 8.150 nan 0.000 0.443 218 A N -1.033 121.765 122.820 -0.037 0.000 1.940 218 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 218 A C 2.030 179.824 177.584 0.350 0.000 1.176 218 A CA 2.302 54.452 52.037 0.188 0.000 0.631 218 A CB -0.869 18.172 19.000 0.067 0.000 0.814 218 A HN 0.805 nan 8.150 nan 0.000 0.446 219 H N -0.455 118.678 119.070 0.105 0.000 2.357 219 H HA -0.031 4.525 4.556 0.000 0.000 0.301 219 H C 1.916 177.211 175.328 -0.054 0.000 1.082 219 H CA 1.712 57.806 56.048 0.076 0.000 1.342 219 H CB 0.094 29.896 29.762 0.066 0.000 1.389 219 H HN 0.379 nan 8.280 nan 0.000 0.511 220 E N -0.086 120.044 120.200 -0.116 0.000 2.150 220 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 220 E C 1.870 178.383 176.600 -0.146 0.000 0.985 220 E CA 0.531 56.815 56.400 -0.194 0.000 0.814 220 E CB -0.258 29.221 29.700 -0.369 0.000 0.752 220 E HN 0.506 nan 8.360 nan 0.000 0.466 221 F N 0.662 120.562 119.950 -0.085 0.000 2.325 221 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 221 F C 2.420 177.886 175.800 -0.557 0.000 1.090 221 F CA 0.808 58.672 58.000 -0.227 0.000 1.392 221 F CB -1.257 37.664 39.000 -0.132 0.000 1.053 221 F HN 0.047 nan 8.300 nan 0.000 0.521 222 G N -0.886 107.608 108.800 -0.511 0.000 2.422 222 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 222 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 222 G C 1.652 176.229 174.900 -0.538 0.000 1.146 222 G CA 0.744 45.249 45.100 -0.991 0.000 0.769 222 G HN 0.308 nan 8.290 nan 0.000 0.547 223 H N 0.067 118.937 119.070 -0.333 0.000 2.326 223 H HA 0.002 4.558 4.556 0.000 0.000 0.301 223 H C 2.889 178.158 175.328 -0.098 0.000 1.081 223 H CA 1.136 57.043 56.048 -0.235 0.000 1.334 223 H CB -0.586 29.017 29.762 -0.265 0.000 1.385 223 H HN 0.149 nan 8.280 nan 0.000 0.504 224 V N 1.361 121.314 119.914 0.065 0.000 2.469 224 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 224 V C 2.460 178.669 176.094 0.191 0.000 1.064 224 V CA 1.296 63.703 62.300 0.180 0.000 1.066 224 V CB -0.454 31.448 31.823 0.130 0.000 0.667 224 V HN 0.308 nan 8.190 nan 0.000 0.461 225 L N -0.532 120.688 121.223 -0.004 0.000 2.591 225 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 225 L C 1.720 178.646 176.870 0.093 0.000 1.133 225 L CA 0.970 55.825 54.840 0.024 0.000 0.880 225 L CB -0.187 41.773 42.059 -0.164 0.000 1.033 225 L HN 0.560 nan 8.230 nan 0.000 0.450 226 G N -0.872 107.982 108.800 0.090 0.000 2.255 226 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.196 226 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.196 226 G C 0.219 175.157 174.900 0.064 0.000 0.998 226 G CA -0.644 44.511 45.100 0.092 0.000 0.656 226 G HN 0.011 nan 8.290 nan 0.000 0.490 227 L N 1.192 122.404 121.223 -0.017 0.000 2.483 227 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 227 L C 0.915 177.793 176.870 0.014 0.000 1.213 227 L CA 0.910 55.731 54.840 -0.032 0.000 0.843 227 L CB 0.235 42.198 42.059 -0.159 0.000 1.107 227 L HN 0.450 nan 8.230 nan 0.000 0.487 228 Q N 0.639 120.455 119.800 0.027 0.000 2.572 228 Q HA 0.382 4.722 4.340 -0.000 0.000 0.284 228 Q C -0.791 175.232 176.000 0.039 0.000 1.091 228 Q CA -0.954 54.857 55.803 0.014 0.000 0.840 228 Q CB 1.650 30.403 28.738 0.024 0.000 1.433 228 Q HN 0.528 nan 8.270 nan 0.000 0.471 229 H N -0.365 118.773 119.070 0.114 0.000 2.757 229 H HA 0.187 4.743 4.556 0.000 0.000 0.370 229 H C -0.213 175.155 175.328 0.067 0.000 1.172 229 H CA 0.227 56.328 56.048 0.088 0.000 1.426 229 H CB 0.987 30.794 29.762 0.075 0.000 1.438 229 H HN 0.312 nan 8.280 nan 0.000 0.612 230 T N -0.216 114.468 114.554 0.218 0.000 2.907 230 T HA 0.148 4.498 4.350 -0.000 0.000 0.292 230 T C 0.859 175.623 174.700 0.107 0.000 1.043 230 T CA -0.748 61.431 62.100 0.131 0.000 1.003 230 T CB 1.473 70.406 68.868 0.109 0.000 1.084 230 T HN 0.622 nan 8.240 nan 0.000 0.483 231 T N 2.426 117.033 114.554 0.088 0.000 3.081 231 T HA 0.372 4.722 4.350 -0.000 0.000 0.255 231 T C 0.995 175.740 174.700 0.076 0.000 1.113 231 T CA 0.356 62.507 62.100 0.086 0.000 1.082 231 T CB -0.393 68.520 68.868 0.075 0.000 0.939 231 T HN 0.910 nan 8.240 nan 0.000 0.506 232 A N 1.234 124.094 122.820 0.066 0.000 2.584 232 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 232 A C 1.851 179.469 177.584 0.056 0.000 1.043 232 A CA 0.439 52.508 52.037 0.052 0.000 0.756 232 A CB -0.167 18.863 19.000 0.048 0.000 0.963 232 A HN 0.418 nan 8.150 nan 0.000 0.511 233 A N 2.952 125.798 122.820 0.043 0.000 1.859 233 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 233 A C 1.591 179.195 177.584 0.035 0.000 1.198 233 A CA 2.012 54.072 52.037 0.039 0.000 0.629 233 A CB -0.350 18.663 19.000 0.021 0.000 0.830 233 A HN 1.004 nan 8.150 nan 0.000 0.446 234 K N -1.047 119.364 120.400 0.018 0.000 3.135 234 K HA 0.668 4.988 4.320 -0.000 0.000 0.210 234 K C -0.260 176.338 176.600 -0.003 0.000 1.176 234 K CA 0.117 56.404 56.287 0.000 0.000 1.064 234 K CB 0.415 32.905 32.500 -0.017 0.000 1.009 234 K HN 0.296 nan 8.250 nan 0.000 0.472 235 A N 1.025 123.859 122.820 0.024 0.000 2.295 235 A HA 0.351 4.671 4.320 -0.000 0.000 0.318 235 A C 0.854 178.473 177.584 0.059 0.000 1.134 235 A CA -0.765 51.294 52.037 0.037 0.000 0.827 235 A CB 0.663 19.702 19.000 0.065 0.000 1.136 235 A HN 0.369 nan 8.150 nan 0.000 0.493 236 L N 0.885 122.150 121.223 0.069 0.000 2.081 236 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 236 L C 1.812 178.875 176.870 0.322 0.000 1.080 236 L CA 1.751 56.672 54.840 0.135 0.000 0.754 236 L CB -0.323 41.803 42.059 0.112 0.000 0.893 236 L HN 0.669 nan 8.230 nan 0.000 0.433 237 M N -1.232 118.530 119.600 0.271 0.000 2.608 237 M HA 0.140 4.620 4.480 -0.000 0.000 0.224 237 M C 0.834 177.333 176.300 0.332 0.000 1.204 237 M CA 0.057 55.539 55.300 0.303 0.000 0.984 237 M CB -1.397 31.298 32.600 0.157 0.000 1.691 237 M HN 0.112 nan 8.290 nan 0.000 0.469 238 S N 1.186 116.994 115.700 0.179 0.000 2.593 238 S HA 0.219 4.689 4.470 -0.000 0.000 0.269 238 S C -1.481 172.958 174.600 -0.268 0.000 1.334 238 S CA -1.022 57.179 58.200 0.001 0.000 1.015 238 S CB 0.999 64.212 63.200 0.021 0.000 0.912 238 S HN 0.109 nan 8.310 nan 0.000 0.541 239 P HA 0.110 nan 4.420 nan 0.000 0.223 239 P C -0.699 175.968 177.300 -1.054 0.000 1.151 239 P CA 0.874 63.197 63.100 -1.295 0.000 0.787 239 P CB 0.047 30.820 31.700 -1.545 0.000 0.788 240 F N -2.040 117.814 119.950 -0.160 0.000 2.444 240 F HA 0.336 4.863 4.527 0.000 0.000 0.342 240 F C 0.421 176.198 175.800 -0.038 0.000 1.121 240 F CA -1.671 56.289 58.000 -0.067 0.000 0.997 240 F CB 0.361 39.341 39.000 -0.033 0.000 1.130 240 F HN -0.197 nan 8.300 nan 0.000 0.454 241 Y N 3.182 123.508 120.300 0.043 0.000 2.620 241 Y HA 0.365 4.915 4.550 -0.000 0.000 0.330 241 Y C 0.229 176.171 175.900 0.070 0.000 1.186 241 Y CA -0.126 57.985 58.100 0.019 0.000 1.467 241 Y CB 0.396 38.869 38.460 0.022 0.000 1.262 241 Y HN 0.709 nan 8.280 nan 0.000 0.550 242 T N 4.596 118.819 114.554 -0.552 0.000 2.952 242 T HA 0.324 4.674 4.350 -0.000 0.000 0.305 242 T C -1.142 173.211 174.700 -0.579 0.000 1.064 242 T CA -0.791 61.080 62.100 -0.380 0.000 1.008 242 T CB 0.661 69.447 68.868 -0.136 0.000 1.078 242 T HN 0.558 nan 8.240 nan 0.000 0.459 243 F N 3.146 122.827 119.950 -0.448 0.000 2.472 243 F HA 0.621 5.148 4.527 -0.000 0.000 0.364 243 F C 0.610 176.332 175.800 -0.130 0.000 1.090 243 F CA -0.375 57.466 58.000 -0.265 0.000 1.188 243 F CB 0.490 39.462 39.000 -0.046 0.000 1.105 243 F HN 0.812 nan 8.300 nan 0.000 0.536 244 R N 5.645 125.818 120.500 -0.545 0.000 2.510 244 R HA 0.177 4.517 4.340 -0.000 0.000 0.287 244 R C -1.146 174.895 176.300 -0.432 0.000 1.084 244 R CA -0.610 55.282 56.100 -0.347 0.000 0.934 244 R CB 0.716 30.878 30.300 -0.231 0.000 1.201 244 R HN 0.779 nan 8.270 nan 0.000 0.431 245 Y N 4.540 124.586 120.300 -0.423 0.000 2.353 245 Y HA 0.425 4.975 4.550 -0.000 0.000 0.294 245 Y C -1.578 174.203 175.900 -0.198 0.000 1.135 245 Y CA -0.071 57.816 58.100 -0.355 0.000 1.176 245 Y CB 0.189 38.485 38.460 -0.274 0.000 1.124 245 Y HN 0.510 nan 8.280 nan 0.000 0.537 246 P HA 0.090 nan 4.420 nan 0.000 0.269 246 P C -1.050 175.942 177.300 -0.513 0.000 1.263 246 P CA 0.134 62.827 63.100 -0.677 0.000 0.813 246 P CB 0.446 31.965 31.700 -0.303 0.000 0.868 247 L N 4.135 125.009 121.223 -0.582 0.000 2.600 247 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 247 L C 0.225 176.913 176.870 -0.302 0.000 1.139 247 L CA 0.791 55.407 54.840 -0.373 0.000 0.933 247 L CB -0.614 41.254 42.059 -0.319 0.000 1.266 247 L HN 0.413 nan 8.230 nan 0.000 0.471 248 S N 4.012 119.556 115.700 -0.260 0.000 2.704 248 S HA 0.707 5.177 4.470 -0.000 0.000 0.296 248 S C -0.538 173.926 174.600 -0.227 0.000 1.138 248 S CA -1.157 56.903 58.200 -0.234 0.000 0.875 248 S CB 1.126 64.216 63.200 -0.184 0.000 1.151 248 S HN 0.414 nan 8.310 nan 0.000 0.500 249 L N 2.513 123.601 121.223 -0.224 0.000 2.350 249 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 249 L C 0.966 177.771 176.870 -0.109 0.000 1.099 249 L CA -0.599 54.125 54.840 -0.194 0.000 0.808 249 L CB 1.234 43.164 42.059 -0.214 0.000 1.149 249 L HN 0.942 nan 8.230 nan 0.000 0.442 250 S N 1.950 117.609 115.700 -0.068 0.000 2.634 250 S HA 0.330 4.800 4.470 -0.000 0.000 0.261 250 S C -1.936 172.654 174.600 -0.017 0.000 1.271 250 S CA -1.076 57.100 58.200 -0.039 0.000 0.985 250 S CB 0.939 64.128 63.200 -0.019 0.000 0.968 250 S HN 0.411 nan 8.310 nan 0.000 0.568 251 P HA -0.082 nan 4.420 nan 0.000 0.218 251 P C 1.139 178.453 177.300 0.023 0.000 1.149 251 P CA 1.090 64.193 63.100 0.005 0.000 0.817 251 P CB -0.060 31.642 31.700 0.003 0.000 0.785 252 D N -0.562 119.855 120.400 0.028 0.000 2.219 252 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 252 D C 1.030 177.372 176.300 0.070 0.000 0.970 252 D CA 1.024 55.050 54.000 0.044 0.000 0.851 252 D CB -0.110 40.717 40.800 0.044 0.000 0.943 252 D HN 0.090 nan 8.370 nan 0.000 0.488 253 D N 0.300 120.745 120.400 0.075 0.000 2.162 253 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 253 D C 2.248 178.632 176.300 0.142 0.000 0.967 253 D CA 0.382 54.459 54.000 0.129 0.000 0.840 253 D CB -0.103 40.762 40.800 0.108 0.000 0.972 253 D HN 0.277 nan 8.370 nan 0.000 0.482 254 R N 0.498 121.046 120.500 0.081 0.000 2.148 254 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 254 R C 2.260 178.618 176.300 0.097 0.000 1.103 254 R CA 0.695 56.841 56.100 0.078 0.000 0.983 254 R CB 0.039 30.359 30.300 0.034 0.000 0.874 254 R HN -0.003 nan 8.270 nan 0.000 0.451 255 R N -0.233 120.320 120.500 0.088 0.000 2.073 255 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 255 R C 2.282 178.661 176.300 0.131 0.000 1.120 255 R CA 1.433 57.586 56.100 0.088 0.000 0.967 255 R CB -0.543 29.790 30.300 0.055 0.000 0.862 255 R HN 0.307 nan 8.270 nan 0.000 0.436 256 G N 0.493 109.377 108.800 0.141 0.000 2.432 256 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 256 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 256 G C 1.249 176.285 174.900 0.227 0.000 1.135 256 G CA 0.388 45.596 45.100 0.179 0.000 0.767 256 G HN 0.116 nan 8.290 nan 0.000 0.550 257 I N 0.956 121.656 120.570 0.217 0.000 2.286 257 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 257 I C 2.759 179.027 176.117 0.250 0.000 1.104 257 I CA 1.369 62.801 61.300 0.220 0.000 1.397 257 I CB -0.966 37.145 38.000 0.185 0.000 1.072 257 I HN 0.405 nan 8.210 nan 0.000 0.417 258 Q N 0.157 120.075 119.800 0.195 0.000 2.084 258 Q HA -0.297 4.043 4.340 -0.000 0.000 0.202 258 Q C 2.342 178.456 176.000 0.189 0.000 0.978 258 Q CA 1.932 57.839 55.803 0.173 0.000 0.844 258 Q CB -0.381 28.433 28.738 0.128 0.000 0.898 258 Q HN 0.513 nan 8.270 nan 0.000 0.426 259 H N 0.290 119.418 119.070 0.098 0.000 2.353 259 H HA -0.112 4.444 4.556 0.000 0.000 0.298 259 H C 1.641 177.000 175.328 0.052 0.000 1.103 259 H CA 2.200 58.287 56.048 0.065 0.000 1.293 259 H CB -0.110 29.686 29.762 0.057 0.000 1.372 259 H HN 0.326 nan 8.280 nan 0.000 0.501 260 L N -1.653 119.572 121.223 0.003 0.000 2.249 260 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 260 L C 1.187 177.924 176.870 -0.221 0.000 1.090 260 L CA 0.518 55.266 54.840 -0.153 0.000 0.802 260 L CB 0.020 42.076 42.059 -0.005 0.000 0.947 260 L HN 0.249 nan 8.230 nan 0.000 0.453 261 Y N -0.193 120.084 120.300 -0.039 0.000 2.467 261 Y HA 0.454 5.004 4.550 0.000 0.000 0.250 261 Y C 1.282 177.175 175.900 -0.012 0.000 1.155 261 Y CA 0.012 58.098 58.100 -0.024 0.000 1.249 261 Y CB 0.271 38.736 38.460 0.008 0.000 1.146 261 Y HN 0.134 nan 8.280 nan 0.000 0.524 262 G N 0.000 108.865 108.800 0.108 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 262 G CA 0.000 45.143 45.100 0.072 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925